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@ -4,7 +4,7 @@
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state_av_full_occ_2_rdm_ab_mo = 0.d0
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integer :: i,j,k,l,iorb,jorb,korb,lorb
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BEGIN_DOC
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! state_av_full_occ_2_rdm_ab_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/beta + beta/alpha electrons
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! state_av_full_occ_2_rdm_ab_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/beta + beta/alpha electrons
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!
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! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi_{istate}>
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!
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@ -12,11 +12,19 @@
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!
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! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * N_{\beta} * 2
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!
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! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
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!
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! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
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END_DOC
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! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
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!
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! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
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END_DOC
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PROVIDE n_core_orb list_core
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state_av_full_occ_2_rdm_ab_mo = 0.d0
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!$OMP PARALLEL PRIVATE(i,j,k,l,iorb,jorb,korb,lorb) &
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!$OMP DEFAULT(NONE) SHARED(n_act_orb, n_inact_orb, n_core_orb, &
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!$OMP list_core, list_act, list_inact, no_core_density, &
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!$OMP one_e_dm_mo_alpha_average, one_e_dm_mo_beta_average, &
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!$OMP state_av_act_2_rdm_ab_mo, state_av_full_occ_2_rdm_ab_mo)
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!$OMP DO
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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@ -25,15 +33,17 @@
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korb = list_act(k)
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do l = 1, n_act_orb
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lorb = list_act(l)
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! alph beta alph beta
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state_av_full_occ_2_rdm_ab_mo(lorb,korb,jorb,iorb) = &
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! alph beta alph beta
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state_av_full_occ_2_rdm_ab_mo(lorb,korb,jorb,iorb) = &
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state_av_act_2_rdm_ab_mo(l,k,j,i)
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enddo
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enddo
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enddo
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enddo
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!! BETA ACTIVE - ALPHA inactive
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!!
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!$OMP END DO
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!! BETA ACTIVE - ALPHA inactive
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!!
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!$OMP DO
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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@ -45,9 +55,11 @@
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enddo
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enddo
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enddo
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!$OMP END DO
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!! ALPHA ACTIVE - BETA inactive
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!!
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!! ALPHA ACTIVE - BETA inactive
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!!
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!$OMP DO
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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@ -59,9 +71,11 @@
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enddo
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enddo
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enddo
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!$OMP END DO
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!! ALPHA INACTIVE - BETA INACTIVE
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!!
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!! ALPHA INACTIVE - BETA INACTIVE
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!!
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!$OMP DO
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do j = 1, n_inact_orb
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jorb = list_inact(j)
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do k = 1, n_inact_orb
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@ -70,13 +84,15 @@
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state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 2.D0
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enddo
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enddo
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!$OMP END DO
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!!!!!!!!!!!!
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!!!!!!!!!!!! if "no_core_density" then you don't put the core part
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!!!!!!!!!!!! CAN BE USED
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!!!!!!!!!!!! if "no_core_density" then you don't put the core part
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!!!!!!!!!!!! CAN BE USED
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if (.not.no_core_density)then
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!! BETA ACTIVE - ALPHA CORE
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!!
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!! BETA ACTIVE - ALPHA CORE
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!!
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!$OMP DO
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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@ -88,9 +104,11 @@
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enddo
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enddo
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enddo
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!$OMP END DO
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!! ALPHA ACTIVE - BETA CORE
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!!
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!!
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!$OMP DO
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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@ -102,9 +120,11 @@
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enddo
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enddo
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enddo
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!$OMP END DO
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!! ALPHA CORE - BETA CORE
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!!
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!! ALPHA CORE - BETA CORE
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!!
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!$OMP DO
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do j = 1, n_core_orb
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jorb = list_core(j)
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do k = 1, n_core_orb
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@ -113,9 +133,11 @@
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state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 2.D0
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enddo
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enddo
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!$OMP END DO
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endif
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END_PROVIDER
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!$OMP END PARALLEL
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END_PROVIDER
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BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_aa_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
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@ -123,7 +145,7 @@
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state_av_full_occ_2_rdm_aa_mo = 0.d0
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integer :: i,j,k,l,iorb,jorb,korb,lorb
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BEGIN_DOC
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! state_av_full_occ_2_rdm_aa_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/alpha electrons
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! state_av_full_occ_2_rdm_aa_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/alpha electrons
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!
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! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,alpha} a^{\dagger}_{j,alpha} a_{l,alpha} a_{k,alpha} |Psi_{istate}>
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!
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@ -131,13 +153,20 @@
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!
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! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * (N_{\alpha} - 1)
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!
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|
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! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
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|
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! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
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|
|
|
!
|
|
|
|
|
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
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END_DOC
|
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|
|
|
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
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END_DOC
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PROVIDE n_core_orb list_core
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!$OMP PARALLEL PRIVATE(i,j,k,l,iorb,jorb,korb,lorb) &
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!$OMP DEFAULT(NONE) SHARED(n_act_orb, n_inact_orb, n_core_orb, &
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!$OMP list_core, list_act, list_inact, no_core_density, &
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!$OMP one_e_dm_mo_alpha_average, one_e_dm_mo_beta_average, &
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!$OMP state_av_act_2_rdm_aa_mo, state_av_full_occ_2_rdm_aa_mo)
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!! PURE ACTIVE PART ALPHA-ALPHA
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!!
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!!
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!$OMP DO
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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@ -152,74 +181,84 @@
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enddo
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enddo
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enddo
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!! ALPHA ACTIVE - ALPHA inactive
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!!
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!$OMP END DO
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!! ALPHA ACTIVE - ALPHA inactive
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!!
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!$OMP DO
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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do k = 1, n_inact_orb
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korb = list_inact(k)
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! 1 2 1 2 : DIRECT TERM
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! 1 2 1 2 : DIRECT TERM
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state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
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state_av_full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
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! 1 2 1 2 : EXCHANGE TERM
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! 1 2 1 2 : EXCHANGE TERM
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state_av_full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
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state_av_full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
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enddo
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enddo
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enddo
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!$OMP END DO
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!! ALPHA INACTIVE - ALPHA INACTIVE
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!! ALPHA INACTIVE - ALPHA INACTIVE
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!$OMP DO
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do j = 1, n_inact_orb
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jorb = list_inact(j)
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do k = 1, n_inact_orb
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korb = list_inact(k)
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state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 1.0d0
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state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 1.0d0
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state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 1.0d0
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state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 1.0d0
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enddo
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enddo
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!$OMP END DO
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!!!!!!!!!!
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|
|
!!!!!!!!!! if "no_core_density" then you don't put the core part
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|
|
|
!!!!!!!!!! CAN BE USED
|
|
|
|
|
!!!!!!!!!! if "no_core_density" then you don't put the core part
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|
|
|
|
!!!!!!!!!! CAN BE USED
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|
if (.not.no_core_density)then
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!! ALPHA ACTIVE - ALPHA CORE
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!! ALPHA ACTIVE - ALPHA CORE
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!$OMP DO
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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do k = 1, n_core_orb
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korb = list_core(k)
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! 1 2 1 2 : DIRECT TERM
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! 1 2 1 2 : DIRECT TERM
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state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
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state_av_full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
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! 1 2 1 2 : EXCHANGE TERM
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! 1 2 1 2 : EXCHANGE TERM
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state_av_full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
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state_av_full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
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enddo
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enddo
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enddo
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!! ALPHA CORE - ALPHA CORE
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!$OMP END DO
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!! ALPHA CORE - ALPHA CORE
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!$OMP DO
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do j = 1, n_core_orb
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jorb = list_core(j)
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do k = 1, n_core_orb
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korb = list_core(k)
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state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 1.0d0
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state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 1.0d0
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state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 1.0d0
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state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 1.0d0
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enddo
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enddo
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!$OMP END DO
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endif
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END_PROVIDER
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!$OMP END PARALLEL
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END_PROVIDER
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BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_bb_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
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|
|
implicit none
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|
|
state_av_full_occ_2_rdm_bb_mo = 0.d0
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|
|
integer :: i,j,k,l,iorb,jorb,korb,lorb
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|
|
|
|
BEGIN_DOC
|
|
|
|
|
! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons
|
|
|
|
|
! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons
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!
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|
|
! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,beta} a^{\dagger}_{j,beta} a_{l,beta} a_{k,beta} |Psi_{istate}>
|
|
|
|
|
!
|
|
|
|
@ -227,13 +266,20 @@
|
|
|
|
|
!
|
|
|
|
|
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\beta} * (N_{\beta} - 1)
|
|
|
|
|
!
|
|
|
|
|
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
|
|
|
|
|
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
|
|
|
|
|
!
|
|
|
|
|
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
|
|
|
|
|
END_DOC
|
|
|
|
|
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
|
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
|
|
PROVIDE n_core_orb list_core
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|
|
|
!$OMP PARALLEL PRIVATE(i,j,k,l,iorb,jorb,korb,lorb) &
|
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|
|
|
!$OMP DEFAULT(NONE) SHARED(n_act_orb, n_inact_orb, n_core_orb, &
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|
|
|
|
!$OMP list_core, list_act, list_inact, no_core_density, &
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|
|
|
|
!$OMP one_e_dm_mo_alpha_average, one_e_dm_mo_beta_average, &
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|
|
|
|
!$OMP state_av_act_2_rdm_bb_mo, state_av_full_occ_2_rdm_bb_mo)
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|
|
|
|
!! PURE ACTIVE PART beta-beta
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|
|
|
|
!!
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|
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|
|
!!
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|
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|
|
!$OMP DO
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|
do i = 1, n_act_orb
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|
iorb = list_act(i)
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|
do j = 1, n_act_orb
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|
@ -242,80 +288,90 @@
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|
korb = list_act(k)
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|
do l = 1, n_act_orb
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|
|
lorb = list_act(l)
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|
|
state_av_full_occ_2_rdm_bb_mo(lorb,korb,jorb,iorb) = &
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|
state_av_full_occ_2_rdm_bb_mo(lorb,korb,jorb,iorb) = &
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|
|
state_av_act_2_rdm_bb_mo(l,k,j,i)
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enddo
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|
enddo
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enddo
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enddo
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|
|
!! beta ACTIVE - beta inactive
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|
|
|
!!
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|
|
|
|
!$OMP END DO
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|
|
|
|
!! beta ACTIVE - beta inactive
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|
|
|
|
!!
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|
|
|
|
!$OMP DO
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|
|
do i = 1, n_act_orb
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|
|
iorb = list_act(i)
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|
|
do j = 1, n_act_orb
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|
|
jorb = list_act(j)
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|
do k = 1, n_inact_orb
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|
|
korb = list_inact(k)
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|
|
! 1 2 1 2 : DIRECT TERM
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|
|
! 1 2 1 2 : DIRECT TERM
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|
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
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|
|
|
|
state_av_full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
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|
|
|
|
! 1 2 1 2 : EXCHANGE TERM
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|
! 1 2 1 2 : EXCHANGE TERM
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|
state_av_full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
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|
|
|
|
state_av_full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
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|
|
enddo
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enddo
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enddo
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|
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|
|
!$OMP END DO
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|
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|
|
|
|
|
!! beta INACTIVE - beta INACTIVE
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|
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|
|
!! beta INACTIVE - beta INACTIVE
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|
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|
|
!$OMP DO
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|
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|
|
do j = 1, n_inact_orb
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|
|
jorb = list_inact(j)
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|
|
do k = 1, n_inact_orb
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|
|
korb = list_inact(k)
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|
|
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 1.0d0
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|
|
state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 1.0d0
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|
|
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 1.0d0
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|
|
state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 1.0d0
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|
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|
|
enddo
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|
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|
|
enddo
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|
|
|
|
!$OMP END DO
|
|
|
|
|
|
|
|
|
|
!!!!!!!!!!!!
|
|
|
|
|
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
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|
|
|
|
!!!!!!!!!!!! CAN BE USED
|
|
|
|
|
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
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|
|
|
|
!!!!!!!!!!!! CAN BE USED
|
|
|
|
|
if (.not.no_core_density)then
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|
|
|
|
!! beta ACTIVE - beta CORE
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|
|
|
|
!! beta ACTIVE - beta CORE
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|
|
|
|
!$OMP DO
|
|
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|
|
do i = 1, n_act_orb
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|
|
|
|
iorb = list_act(i)
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|
|
|
|
do j = 1, n_act_orb
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|
|
|
|
jorb = list_act(j)
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|
|
|
|
do k = 1, n_core_orb
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|
|
|
|
korb = list_core(k)
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|
|
|
|
! 1 2 1 2 : DIRECT TERM
|
|
|
|
|
! 1 2 1 2 : DIRECT TERM
|
|
|
|
|
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
|
|
|
state_av_full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
|
|
|
! 1 2 1 2 : EXCHANGE TERM
|
|
|
|
|
! 1 2 1 2 : EXCHANGE TERM
|
|
|
|
|
state_av_full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
|
|
|
state_av_full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!! beta CORE - beta CORE
|
|
|
|
|
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
!! beta CORE - beta CORE
|
|
|
|
|
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do j = 1, n_core_orb
|
|
|
|
|
jorb = list_core(j)
|
|
|
|
|
do k = 1, n_core_orb
|
|
|
|
|
korb = list_core(k)
|
|
|
|
|
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 1.0d0
|
|
|
|
|
state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 1.0d0
|
|
|
|
|
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 1.0d0
|
|
|
|
|
state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 1.0d0
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
endif
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_spin_trace_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
|
|
|
|
|
implicit none
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo = 0.d0
|
|
|
|
|
integer :: i,j,k,l,iorb,jorb,korb,lorb
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons
|
|
|
|
|
! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons
|
|
|
|
|
!
|
|
|
|
|
! = \sum_{istate} w(istate) * \sum_{sigma,sigma'} <Psi_{istate}| a^{\dagger}_{i,sigma} a^{\dagger'}_{j,sigma} a_{l,sigma'} a_{k,sigma} |Psi_{istate}>
|
|
|
|
|
!
|
|
|
|
@ -324,14 +380,22 @@
|
|
|
|
|
!
|
|
|
|
|
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1)
|
|
|
|
|
!
|
|
|
|
|
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
|
|
|
|
|
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
|
|
|
|
|
!
|
|
|
|
|
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
|
|
|
|
|
END_DOC
|
|
|
|
|
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
|
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
|
|
!!!!!!!!!!!!!!!!
|
|
|
|
|
!!!!!!!!!!!!!!!!
|
|
|
|
|
PROVIDE n_core_orb list_core
|
|
|
|
|
|
|
|
|
|
!$OMP PARALLEL PRIVATE(i,j,k,l,iorb,jorb,korb,lorb) &
|
|
|
|
|
!$OMP DEFAULT(NONE) SHARED(n_act_orb, n_inact_orb, n_core_orb, &
|
|
|
|
|
!$OMP list_core, list_act, list_inact, no_core_density, &
|
|
|
|
|
!$OMP one_e_dm_mo_alpha_average, one_e_dm_mo_beta_average, &
|
|
|
|
|
!$OMP state_av_act_2_rdm_spin_trace_mo, state_av_full_occ_2_rdm_spin_trace_mo)
|
|
|
|
|
!!!!!!!!!!!!!!!!
|
|
|
|
|
!!!!!!!!!!!!!!!!
|
|
|
|
|
!! PURE ACTIVE PART SPIN-TRACE
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do i = 1, n_act_orb
|
|
|
|
|
iorb = list_act(i)
|
|
|
|
|
do j = 1, n_act_orb
|
|
|
|
@ -340,128 +404,146 @@
|
|
|
|
|
korb = list_act(k)
|
|
|
|
|
do l = 1, n_act_orb
|
|
|
|
|
lorb = list_act(l)
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(lorb,korb,jorb,iorb) += &
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(lorb,korb,jorb,iorb) += &
|
|
|
|
|
state_av_act_2_rdm_spin_trace_mo(l,k,j,i)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
|
|
|
|
|
!!!!!!!!!!!!!!!!
|
|
|
|
|
!!!!!!!!!!!!!!!!
|
|
|
|
|
!!!!!!!!!!!!!!!!
|
|
|
|
|
!!!!!!!!!!!!!!!!
|
|
|
|
|
!!!!! BETA-BETA !!!!!
|
|
|
|
|
!! beta ACTIVE - beta inactive
|
|
|
|
|
!! beta ACTIVE - beta inactive
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do i = 1, n_act_orb
|
|
|
|
|
iorb = list_act(i)
|
|
|
|
|
do j = 1, n_act_orb
|
|
|
|
|
jorb = list_act(j)
|
|
|
|
|
do k = 1, n_inact_orb
|
|
|
|
|
korb = list_inact(k)
|
|
|
|
|
! 1 2 1 2 : DIRECT TERM
|
|
|
|
|
! 1 2 1 2 : DIRECT TERM
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
|
|
|
! 1 2 1 2 : EXCHANGE TERM
|
|
|
|
|
! 1 2 1 2 : EXCHANGE TERM
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!! beta INACTIVE - beta INACTIVE
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
!! beta INACTIVE - beta INACTIVE
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do j = 1, n_inact_orb
|
|
|
|
|
jorb = list_inact(j)
|
|
|
|
|
do k = 1, n_inact_orb
|
|
|
|
|
korb = list_inact(k)
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
if (.not.no_core_density)then
|
|
|
|
|
!! beta ACTIVE - beta CORE
|
|
|
|
|
!! beta ACTIVE - beta CORE
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do i = 1, n_act_orb
|
|
|
|
|
iorb = list_act(i)
|
|
|
|
|
do j = 1, n_act_orb
|
|
|
|
|
jorb = list_act(j)
|
|
|
|
|
do k = 1, n_core_orb
|
|
|
|
|
korb = list_core(k)
|
|
|
|
|
! 1 2 1 2 : DIRECT TERM
|
|
|
|
|
! 1 2 1 2 : DIRECT TERM
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
|
|
|
! 1 2 1 2 : EXCHANGE TERM
|
|
|
|
|
! 1 2 1 2 : EXCHANGE TERM
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!! beta CORE - beta CORE
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
!! beta CORE - beta CORE
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do j = 1, n_core_orb
|
|
|
|
|
jorb = list_core(j)
|
|
|
|
|
do k = 1, n_core_orb
|
|
|
|
|
korb = list_core(k)
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
!!!!!!!!!!!!!!!!
|
|
|
|
|
!!!!!!!!!!!!!!!!
|
|
|
|
|
!!!!!!!!!!!!!!!!
|
|
|
|
|
!!!!!!!!!!!!!!!!
|
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|
!!!!! ALPHA-ALPHA !!!!!
|
|
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|
!! ALPHA ACTIVE - ALPHA inactive
|
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|
!! ALPHA ACTIVE - ALPHA inactive
|
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|
!$OMP DO
|
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|
do i = 1, n_act_orb
|
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|
|
|
iorb = list_act(i)
|
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|
do j = 1, n_act_orb
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|
|
jorb = list_act(j)
|
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|
do k = 1, n_inact_orb
|
|
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|
|
korb = list_inact(k)
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|
! 1 2 1 2 : DIRECT TERM
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|
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|
! 1 2 1 2 : DIRECT TERM
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|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
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|
! 1 2 1 2 : EXCHANGE TERM
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|
! 1 2 1 2 : EXCHANGE TERM
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|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
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|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
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|
|
enddo
|
|
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|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!! ALPHA INACTIVE - ALPHA INACTIVE
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
!! ALPHA INACTIVE - ALPHA INACTIVE
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do j = 1, n_inact_orb
|
|
|
|
|
jorb = list_inact(j)
|
|
|
|
|
do k = 1, n_inact_orb
|
|
|
|
|
korb = list_inact(k)
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
if (.not.no_core_density)then
|
|
|
|
|
!! ALPHA ACTIVE - ALPHA CORE
|
|
|
|
|
!! ALPHA ACTIVE - ALPHA CORE
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do i = 1, n_act_orb
|
|
|
|
|
iorb = list_act(i)
|
|
|
|
|
do j = 1, n_act_orb
|
|
|
|
|
jorb = list_act(j)
|
|
|
|
|
do k = 1, n_core_orb
|
|
|
|
|
korb = list_core(k)
|
|
|
|
|
! 1 2 1 2 : DIRECT TERM
|
|
|
|
|
! 1 2 1 2 : DIRECT TERM
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
|
|
|
! 1 2 1 2 : EXCHANGE TERM
|
|
|
|
|
! 1 2 1 2 : EXCHANGE TERM
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!! ALPHA CORE - ALPHA CORE
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
!! ALPHA CORE - ALPHA CORE
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do j = 1, n_core_orb
|
|
|
|
|
jorb = list_core(j)
|
|
|
|
|
do k = 1, n_core_orb
|
|
|
|
|
korb = list_core(k)
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
!!!!!!!!!!!!!!!!
|
|
|
|
|
!!!!!!!!!!!!!!!!
|
|
|
|
|
!!!!!!!!!!!!!!!!
|
|
|
|
|
!!!!!!!!!!!!!!!!
|
|
|
|
|
!!!!! ALPHA-BETA + BETA-ALPHA !!!!!
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do i = 1, n_act_orb
|
|
|
|
|
iorb = list_act(i)
|
|
|
|
|
do j = 1, n_act_orb
|
|
|
|
@ -474,14 +556,16 @@
|
|
|
|
|
! beta alph beta alph
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
|
|
|
! BETA INACTIVE - ALPHA ACTIVE
|
|
|
|
|
! beta alph beta alpha
|
|
|
|
|
! beta alph beta alpha
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
|
|
|
! alph beta alph beta
|
|
|
|
|
! alph beta alph beta
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!! ALPHA INACTIVE - BETA INACTIVE
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
!! ALPHA INACTIVE - BETA INACTIVE
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do j = 1, n_inact_orb
|
|
|
|
|
jorb = list_inact(j)
|
|
|
|
|
do k = 1, n_inact_orb
|
|
|
|
@ -491,31 +575,35 @@
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 1.0d0
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
|
|
|
|
|
!!!!!!!!!!!!
|
|
|
|
|
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
|
|
|
|
|
!!!!!!!!!!!! CAN BE USED
|
|
|
|
|
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
|
|
|
|
|
!!!!!!!!!!!! CAN BE USED
|
|
|
|
|
if (.not.no_core_density)then
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do i = 1, n_act_orb
|
|
|
|
|
iorb = list_act(i)
|
|
|
|
|
do j = 1, n_act_orb
|
|
|
|
|
jorb = list_act(j)
|
|
|
|
|
do k = 1, n_core_orb
|
|
|
|
|
korb = list_core(k)
|
|
|
|
|
!! BETA ACTIVE - ALPHA CORE
|
|
|
|
|
!! BETA ACTIVE - ALPHA CORE
|
|
|
|
|
! alph beta alph beta
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0D0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
|
|
|
! beta alph beta alph
|
|
|
|
|
! beta alph beta alph
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0D0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
|
|
|
!! ALPHA ACTIVE - BETA CORE
|
|
|
|
|
!! ALPHA ACTIVE - BETA CORE
|
|
|
|
|
! alph beta alph beta
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0D0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
|
|
|
! beta alph beta alph
|
|
|
|
|
! beta alph beta alph
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0D0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!! ALPHA CORE - BETA CORE
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
!! ALPHA CORE - BETA CORE
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do j = 1, n_core_orb
|
|
|
|
|
jorb = list_core(j)
|
|
|
|
|
do k = 1, n_core_orb
|
|
|
|
@ -525,7 +613,9 @@
|
|
|
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 1.0D0
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
|
|
|
|
|
endif
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
END_PROVIDER
|
|
|
|
|